CID 157220780

C186H133N17Pt6 — CID 157220780

IUPAC—

SMILESCC(C)(c1cccc(-c2[c-]cccc2)n1)c1cccc(-c2[c-]ccc3ccccc23)n1.CC1(C)c2[c-]c(c3ccccc3c2)-c2cc3ccccc3c(n2)C(C)(C)c2nc(cc3ccccc23)-c2[c-]c1cc1ccccc21.CC1(C)c2[c-]c(ccc2)-c2ccc3ccc4ccc5ccc(nc5c4c3n2)-c2[c-]c1ccc2.CC1(C)c2[c-]c(ccc2)-c2cncc(n2)C(C)(C)c2cncc(n2)-c2[c-]c1ccc2.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[c-]1ccccc1-c1cccc(N(c2ccccc2)c2cccc(-c3[c-]cccc3)n2)n1.c1cc2nc(c1)-c1ccccc1[N-]c1ccccc1[N-]c1ccccc1-c1cccc-2n1

InChIInChI=1S/C44H32N2.C31H20N2.C29H22N2.C28H18N4.C28H19N3.C26H22N4.6Pt/c1-43(2)31-21-27-13-5-9-17-33(27)37(25-31)39-23-29-15-7-11-19-35(29)41(45-39)44(3,4)42-36-20-12-8-16-30(36)24-40(46-42)38-26-32(43)22-28-14-6-10-18-34(28)38;1-31(2)24-7-3-5-22(17-24)26-15-13-20-11-9-19-10-12-21-14-16-27(23-6-4-8-25(31)18-23)33-30(21)28(19)29(20)32-26;1-29(2,27-19-9-17-25(30-27)22-12-4-3-5-13-22)28-20-10-18-26(31-28)24-16-8-14-21-11-6-7-15-23(21)24;1-3-11-21-19(9-1)23-15-7-17-27(31-23)28-18-8-16-24(32-28)20-10-2-4-12-22(20)30-26-14-6-5-13-25(26)29-21;1-4-12-22(13-5-1)25-18-10-20-27(29-25)31(24-16-8-3-9-17-24)28-21-11-19-26(30-28)23-14-6-2-7-15-23;1-25(2)19-9-5-7-17(11-19)21-13-27-15-23(29-21)26(3,4)24-16-28-14-22(30-24)18-8-6-10-20(25)12-18;;;;;;/h5-24H,1-4H3;3-16H,1-2H3;3-12,14-15,17-20H,1-2H3;1-18H;1-12,14,16-21H;5-10,13-16H,1-4H3;;;;;;/q6*-2;6*+2

InChIKeyUGTQKBKRSLJDPO-UHFFFAOYSA-N

MW3776.70 g/mol

LogP45.89

Rot. Bonds9

About CID 157220780

CID 157220780 (PubChem CID 157220780) has the molecular formula C186H133N17Pt6 and a molecular weight of 3776.70 g/mol.

Molecular Properties

Compound Name	CID 157220780
PubChem CID	157220780
Molecular Formula	C186H133N17Pt6
Molecular Weight	3776.70 g/mol
Exact Mass	3773.88
IUPAC Name	—
SMILES	CC(C)(c1cccc(-c2[c-]cccc2)n1)c1cccc(-c2[c-]ccc3ccccc23)n1.CC1(C)c2[c-]c(c3ccccc3c2)-c2cc3ccccc3c(n2)C(C)(C)c2nc(cc3ccccc23)-c2[c-]c1cc1ccccc21.CC1(C)c2[c-]c(ccc2)-c2ccc3ccc4ccc5ccc(nc5c4c3n2)-c2[c-]c1ccc2.CC1(C)c2[c-]c(ccc2)-c2cncc(n2)C(C)(C)c2cncc(n2)-c2[c-]c1ccc2.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[c-]1ccccc1-c1cccc(N(c2ccccc2)c2cccc(-c3[c-]cccc3)n2)n1.c1cc2nc(c1)-c1ccccc1[N-]c1ccccc1[N-]c1ccccc1-c1cccc-2n1
InChI	InChI=1S/C44H32N2.C31H20N2.C29H22N2.C28H18N4.C28H19N3.C26H22N4.6Pt/c1-43(2)31-21-27-13-5-9-17-33(27)37(25-31)39-23-29-15-7-11-19-35(29)41(45-39)44(3,4)42-36-20-12-8-16-30(36)24-40(46-42)38-26-32(43)22-28-14-6-10-18-34(28)38;1-31(2)24-7-3-5-22(17-24)26-15-13-20-11-9-19-10-12-21-14-16-27(23-6-4-8-25(31)18-23)33-30(21)28(19)29(20)32-26;1-29(2,27-19-9-17-25(30-27)22-12-4-3-5-13-22)28-20-10-18-26(31-28)24-16-8-14-21-11-6-7-15-23(21)24;1-3-11-21-19(9-1)23-15-7-17-27(31-23)28-18-8-16-24(32-28)20-10-2-4-12-22(20)30-26-14-6-5-13-25(26)29-21;1-4-12-22(13-5-1)25-18-10-20-27(29-25)31(24-16-8-3-9-17-24)28-21-11-19-26(30-28)23-14-6-2-7-15-23;1-25(2)19-9-5-7-17(11-19)21-13-27-15-23(29-21)26(3,4)24-16-28-14-22(30-24)18-8-6-10-20(25)12-18;;;;;;/h5-24H,1-4H3;3-16H,1-2H3;3-12,14-15,17-20H,1-2H3;1-18H;1-12,14,16-21H;5-10,13-16H,1-4H3;;;;;;/q6-2;6+2
InChIKey	UGTQKBKRSLJDPO-UHFFFAOYSA-N
XLogP	45.89
TPSA	211.90 Å²
H-Bond Donors
H-Bond Acceptors	15
Rotatable Bonds	9
Heavy Atoms	209
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3776.70
LogP ≤ 5	45.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 157220780?

The IUPAC name of CID 157220780 (CID 157220780) is not available.

What is the SMILES notation for CID 157220780?

The canonical SMILES for CID 157220780 is CC(C)(c1cccc(-c2[c-]cccc2)n1)c1cccc(-c2[c-]ccc3ccccc23)n1.CC1(C)c2[c-]c(c3ccccc3c2)-c2cc3ccccc3c(n2)C(C)(C)c2nc(cc3ccccc23)-c2[c-]c1cc1ccccc21.CC1(C)c2[c-]c(ccc2)-c2ccc3ccc4ccc5ccc(nc5c4c3n2)-c2[c-]c1ccc2.CC1(C)c2[c-]c(ccc2)-c2cncc(n2)C(C)(C)c2cncc(n2)-c2[c-]c1ccc2.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[c-]1ccccc1-c1cccc(N(c2ccccc2)c2cccc(-c3[c-]cccc3)n2)n1.c1cc2nc(c1)-c1ccccc1[N-]c1ccccc1[N-]c1ccccc1-c1cccc-2n1.

What is the InChIKey of CID 157220780?

The InChIKey is UGTQKBKRSLJDPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H32N2.C31H20N2.C29H22N2.C28H18N4.C28H19N3.C26H22N4.6Pt/c1-43(2)31-21-27-13-5-9-17-33(27)37(25-31)39-23-29-15-7-11-19-35(29)41(45-39)44(3,4)42-36-20-12-8-16-30(36)24-40(46-42)38-26-32(43)22-28-14-6-10-18-34(28)38;1-31(2)24-7-3-5-22(17-24)26-15-13-20-11-9-19-10-12-21-14-16-27(23-6-4-8-25(31)18-23)33-30(21)28(19)29(20)32-26;1-29(2,27-19-9-17-25(30-27)22-12-4-3-5-13-22)28-20-10-18-26(31-28)24-16-8-14-21-11-6-7-15-23(21)24;1-3-11-21-19(9-1)23-15-7-17-27(31-23)28-18-8-16-24(32-28)20-10-2-4-12-22(20)30-26-14-6-5-13-25(26)29-21;1-4-12-22(13-5-1)25-18-10-20-27(29-25)31(24-16-8-3-9-17-24)28-21-11-19-26(30-28)23-14-6-2-7-15-23;1-25(2)19-9-5-7-17(11-19)21-13-27-15-23(29-21)26(3,4)24-16-28-14-22(30-24)18-8-6-10-20(25)12-18;;;;;;/h5-24H,1-4H3;3-16H,1-2H3;3-12,14-15,17-20H,1-2H3;1-18H;1-12,14,16-21H;5-10,13-16H,1-4H3;;;;;;/q6*-2;6*+2.

What are the key properties of CID 157220780?

CID 157220780 has a molecular weight of 3776.70 g/mol, XLogP of 45.89, 9 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for CID 157220780 is sourced from PubChem (CID 157220780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).